Information card for entry 1543908

Structure parameters

• Formula: C26 H32 N2 O2
• Calculated formula: C26 H32 N2 O2
• SMILES: O=C(OC)C(C=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C
• Title of publication: Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.
• Authors of publication: Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 507 - 514
• a: 40.091 ± 0.005 Å
• b: 7.8348 ± 0.0009 Å
• c: 16.111 ± 0.002 Å
• α: 90°
• β: 113.26 ± 0.008°
• γ: 90°
• Cell volume: 4649.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No